Hi Troels, Again here you should try the trick I mentioned at http://thread.gmane.org/gmane.science.nmr.relax.scm/20966 to avoid numpy warnings.
Regards, Edward On 19 May 2014 03:20, <[email protected]> wrote: > Author: tlinnet > Date: Mon May 19 03:20:56 2014 > New Revision: 23229 > > URL: http://svn.gna.org/viewcvs/relax?rev=23229&view=rev > Log: > Speed-up of model DPL94. > > task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models. > > Change in speed is: > > test_dpl94_data_to_dpl94 > 19.412s -> 4.427s > > Modified: > branches/disp_speed/lib/dispersion/dpl94.py > > Modified: branches/disp_speed/lib/dispersion/dpl94.py > URL: > http://svn.gna.org/viewcvs/relax/branches/disp_speed/lib/dispersion/dpl94.py?rev=23229&r1=23228&r2=23229&view=diff > ============================================================================== > --- branches/disp_speed/lib/dispersion/dpl94.py (original) > +++ branches/disp_speed/lib/dispersion/dpl94.py Mon May 19 03:20:56 2014 > @@ -63,7 +63,7 @@ > """ > > # Python module imports. > -from math import cos, sin > +from numpy import array, cos, isfinite, sin, sum > > > def r1rho_DPL94(r1rho_prime=None, phi_ex=None, kex=None, theta=None, R1=0.0, > spin_lock_fields2=None, back_calc=None, num_points=None): > @@ -93,27 +93,24 @@ > # Repetitive calculations (to speed up calculations). > kex2 = kex**2 > > - # Loop over the dispersion points, back calculating the R1rho values. > + # The non-Rex factors. > + sin_theta2 = sin(theta)**2 > + R1_R2 = R1 * cos(theta)**2 + r1rho_prime * sin_theta2 > + > + # The numerator. > + numer = sin_theta2 * phi_ex * kex > + > + # Denominator. > + denom = kex2 + spin_lock_fields2 > + > + # R1rho calculation. > + R1rho = R1_R2 + numer / denom > + > + # Catch errors, taking a sum over array is the fastest way to check for > + # +/- inf (infinity) and nan (not a number). > + if not isfinite(sum(R1rho)): > + R1rho = array([1e100]*num_points) > + > + # Parse back the value to update the back_calc class object. > for i in range(num_points): > - # The non-Rex factors. > - sin_theta2 = sin(theta[i])**2 > - R1_R2 = R1 * cos(theta[i])**2 + r1rho_prime * sin_theta2 > - > - # The numerator. > - numer = sin_theta2 * phi_ex * kex > - > - # Catch zeros (to avoid pointless mathematical operations). > - if numer == 0.0: > - back_calc[i] = R1_R2 > - continue > - > - # Denominator. > - denom = kex2 + spin_lock_fields2[i] > - > - # Avoid divide by zero. > - if denom == 0.0: > - back_calc[i] = 1e100 > - continue > - > - # R1rho calculation. > - back_calc[i] = R1_R2 + numer / denom > + back_calc[i] = R1rho[i] > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
